(3R,6S,8S,12R,15R,16R)-15-[(2R,5R)-5,6-dihydroxy-6-methyl-4-oxoheptan-2-yl]-3-hydroxy-7,7,12,16-tetramethyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxytetracyclo[9.7.0.03,8.012,16]octadeca-1(18),10-dien-14-one

Details

• Internal ID: acc3271b-e2a0-4fd0-9a01-f47cfa804090
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (3R,6S,8S,12R,15R,16R)-15-[(2R,5R)-5,6-dihydroxy-6-methyl-4-oxoheptan-2-yl]-3-hydroxy-7,7,12,16-tetramethyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxytetracyclo[9.7.0.03,8.012,16]octadeca-1(18),10-dien-14-one
• SMILES (Canonical): CC(CC(=O)C(C(C)(C)O)O)C1C(=O)CC2(C1(CC=C3C2=CCC4C(C(CCC4(C3)O)OC5C(C(C(CO5)O)O)O)(C)C)C)C
• SMILES (Isomeric): C[C@H](CC(=O)[C@@H](C(C)(C)O)O)[C@H]1C(=O)C[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@](C3)(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)O)C)C
• InChI: InChI=1S/C35H54O10/c1-18(14-21(36)29(41)32(4,5)42)26-22(37)16-34(7)20-8-9-24-31(2,3)25(45-30-28(40)27(39)23(38)17-44-30)11-13-35(24,43)15-19(20)10-12-33(26,34)6/h8,10,18,23-30,38-43H,9,11-17H2,1-7H3/t18-,23-,24+,25+,26+,27+,28-,29+,30+,33-,34+,35-/m1/s1
• InChI Key: GZTBZPSVFLQPMS-PRZBVJLESA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₅₄O₁₀
• Molecular Weight: 634.80 g/mol
• Exact Mass: 634.37169792 g/mol
• Topological Polar Surface Area (TPSA): 174.00 Ų
• XlogP: 0.80

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.73%	97.25%
CHEMBL2581	P07339	Cathepsin D	98.38%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.07%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.61%	91.11%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	96.72%	96.77%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.60%	94.45%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	88.71%	97.14%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.44%	96.47%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.38%	89.00%
CHEMBL1937	Q92769	Histone deacetylase 2	87.34%	94.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.50%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.26%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.10%	100.00%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	84.99%	95.71%
CHEMBL218	P21554	Cannabinoid CB1 receptor	84.59%	96.61%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.36%	92.62%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.12%	91.07%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.05%	95.56%
CHEMBL5103	Q969S8	Histone deacetylase 10	83.62%	90.08%
CHEMBL2179	P04062	Beta-glucocerebrosidase	83.39%	85.31%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	83.09%	92.88%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	82.92%	100.00%
CHEMBL5028	O14672	ADAM10	82.16%	97.50%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.33%	89.50%

Plants that contains it

• Actaea cimicifuga

Cross-Links

• PubChem: 118714763
• LOTUS: LTS0077941
• wikiData: Q105024595